GENERAL INFO

Title: spx_1_20250715235511
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/100052
Program: Orca 6.0.0 - RELEASE
Author: Brandon, Laurence
Formula: C7H4IN
Calculation type: Single point
Method: DFT ( wB97M-D3BJ )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
C1 C2 1.383497
C1 C6 1.387896
C1 H7 1.079558
C2 I13 2.103129
C2 C3 1.401380
C3 C11 1.414753
C3 C4 1.401107
C4 H8 1.079795
C4 C5 1.380802
C5 C6 1.388511
C5 H9 1.080445
C6 H10 1.080933
C11 N12 1.160357

Solvation input

CPCM Dielectric -0.01810931624439Eh

Parameters:
Epsilon 35.6880
Refrac 1.3442
Epsilon function type CPCM

Radii (Å):
C 1.8500
H 1.2000
N 1.8900
I 1.9800

Total SCF energy

Value Units
Total Energy -621.90906553820957 Eh
Nuclear Repulsion 491.74452549533555 Eh
Electronic Energy -1113.63642197467288 Eh
One Electron Energy -1930.29345156731370 Eh
Two Electron Energy 816.65702959264081 Eh
Potential Energy -1058.50901901117550 Eh
Kinetic Energy 436.59995347296604 Eh
Virial Ratio 2.42443685710726

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -35.965300321 33.286369601 -2.678930719
y 108.450271684 -108.122060555 0.328211129
z -0.091609830 0.090232765 -0.001377066
μ [Debye] 6.860215443

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -621.90906554 Eh
Dispersion correction -0.02255076 Eh
Final Single Point Energy -621.9316163 Eh
CPCM Dielectric -0.01810932 Eh
Nuclear Repulsion 491.7445255 Eh

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